4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile

C19H25FN4O — CID 98772775

IUPAC4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCC(=O)N1CCN([C@@H]2CN(Cc3ccc(C#N)cc3F)C[C@H]2C)CC1
InChIInChI=1S/C19H25FN4O/c1-14-11-22(12-17-4-3-16(10-21)9-18(17)20)13-19(14)24-7-5-23(6-8-24)15(2)25/h3-4,9,14,19H,5-8,11-13H2,1-2H3/t14-,19-/m1/s1
InChIKeyXIPCCSSNKPFCAU-AUUYWEPGSA-N
MW344.43 g/mol
LogP1.68
Rot. Bonds3

About 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile

4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 98772775) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID98772775
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCC(=O)N1CCN([C@@H]2CN(Cc3ccc(C#N)cc3F)C[C@H]2C)CC1
InChIInChI=1S/C19H25FN4O/c1-14-11-22(12-17-4-3-16(10-21)9-18(17)20)13-19(14)24-7-5-23(6-8-24)15(2)25/h3-4,9,14,19H,5-8,11-13H2,1-2H3/t14-,19-/m1/s1
InChIKeyXIPCCSSNKPFCAU-AUUYWEPGSA-N
XLogP1.68
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837858
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
CID 103577192
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile
CID 94064168
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 95343486
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 96513114
2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312459
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 56813394
3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 100838927

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile (CID 98772775) is 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile is CC(=O)N1CCN([C@@H]2CN(Cc3ccc(C#N)cc3F)C[C@H]2C)CC1.
What is the InChIKey of 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is XIPCCSSNKPFCAU-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-14-11-22(12-17-4-3-16(10-21)9-18(17)20)13-19(14)24-7-5-23(6-8-24)15(2)25/h3-4,9,14,19H,5-8,11-13H2,1-2H3/t14-,19-/m1/s1.
What are the key properties of 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile?
4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 344.43 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 98772775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).